3-{1-[4-(1H-pyrazol-3-yl)benzoyl]piperidin-3-yl}benzoic acid

• ChemBase编号: 377692
• 分子式: C22H21N3O3
• 平均质量: 375.42044
• 单一同位素质量: 375.15829155
• SMILES: N1(C(=O)c2ccc(c3n[nH]cc3)cc2)CC(c2cc(C(=O)O)ccc2)CCC1
• Canonical SMILES: O=C(c1ccc(cc1)c1n[nH]cc1)N1CCCC(C1)c1cccc(c1)C(=O)O
• InChI: InChI=1S/C22H21N3O3/c26-21(16-8-6-15(7-9-16)20-10-11-23-24-20)25-12-2-5-19(14-25)17-3-1-4-18(13-17)22(27)28/h1,3-4,6-11,13,19H,2,5,12,14H2,(H,23,24)(H,27,28)
• InChIKey: QWVGCCLSIKQYDS-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 3-{1-[4-(1H-pyrazol-3-yl)benzoyl]piperidin-3-yl}benzoic acid
• IUPAC传统名: 3-{1-[4-(1H-pyrazol-3-yl)benzoyl]piperidin-3-yl}benzoic acid
• 别名: 3-{1-[4-(1H-pyrazol-3-yl)benzoyl]piperidin-3-yl}benzoic acid

理论计算性质

JChem

• Acid pKa: 4.0452204
• 质子受体: 4
• 质子供体: 2
• LogD (pH = 5.5): 2.1448894
• LogD (pH = 7.4): 0.4801226
• Log P: 3.6152236
• 摩尔折射率: 107.3462 cm^3
• 极化性: 41.308285 Å^3
• 极化表面积: 86.29 Å^2
• 可自由旋转的化学键: 4
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 4
• 质子供体: 2
• Log P: 2.57
• LOG S: -4.13
• 极化表面积: 86.29 Å^2
• 可自由旋转的化学键: 4